7 citations · 9 across the 4 of their papers we have counts for
5 papers
Solvating machine-learning interatomic potentials for solution-phase chemistry
Anton Z. Ni, Joonho Lee
Most machine-learning interatomic potentials (MLIPs) are trained on gas-phase data, which limits their use for chemistry in solution. Here, we introduce AnySolv, a transferable imp…
Chemical Origins of Non-Bonded Interactions Within and Between Solids
Paul J. Robinson, Adam Rettig, Hieu Q. Dinh +2
Non-bonded interactions govern structure, stability, and function across a wide range of solid-state materials, yet their chemical origins are often difficult to resolve from total…
Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit
Jinghong Zhang, Meng-Fu Chen, Adam Rettig +5
Ab initio auxiliary-field quantum Monte Carlo (AFQMC) is a systematically improvable many-body method, but its application to extended solids has been severely limited by unfavorab…
Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
Anton Z. Ni, Adam Rettig, Joonho Lee
We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approa…
Walking through Hilbert Space with Quantum Computers
Tong Jiang, Jinghong Zhang, Moritz K. A. Baumgarten +6
Computations of chemical systems' equilibrium properties and non-equilibrium dynamics have been suspected of being a "killer app" for quantum computers. This review highlights the…